C++ SweepParams::get_keep_states方法代码示例

double SweepTwopdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, int state)
{
  Timer sweeptimer;
  int integralIndex = 0;
  if (dmrginp.hamiltonian() == BCS) {
    pout << "Two PDM with BCS calculations is not implemented" << endl;
    exit(0);
  }
  pout.precision(12);
  SpinBlock system;
  const int nroots = dmrginp.nroots();
  std::vector<double> finalEnergy(nroots,0.);
  std::vector<double> finalEnergy_spins(nroots,0.);
  double finalError = 0.;

  sweepParams.set_sweep_parameters();
  // a new renormalisation sweep routine
  pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
  pout << "\t\t\t ============================================================================ " << endl;
  
  InitBlocks::InitStartingBlock (system,forward, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp, integralIndex);
  if(!restart)
    sweepParams.set_block_iter() = 0;
 
  pout << "\t\t\t Starting block is :: " << endl << system << endl;
  if (!restart) 
    SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root()); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;

  array_4d<double> twopdm(2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site());
  twopdm.Clear();

  save_twopdm_binary(twopdm, state, state); 


  for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); )
    {
      pout << "\n\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
      pout << "\t\t\t ----------------------------" << endl;
      if (forward)
	p1out << "\t\t\t Current direction is :: Forwards " << endl;
      else
	p1out << "\t\t\t Current direction is :: Backwards " << endl;

      //if (SHOW_MORE) pout << "system block" << endl << system << endl;
  
      if (dmrginp.no_transform())
	      sweepParams.set_guesstype() = BASIC;
      else if (!warmUp && sweepParams.get_block_iter() != 0) 
  	    sweepParams.set_guesstype() = TRANSFORM;
      else if (!warmUp && sweepParams.get_block_iter() == 0 && 
                ((dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter() != sweepParams.get_sweep_iter()) ||
                  dmrginp.algorithm_method() != TWODOT_TO_ONEDOT))
        sweepParams.set_guesstype() = TRANSPOSE;
      else
        sweepParams.set_guesstype() = BASIC;
      
      p1out << "\t\t\t Blocking and Decimating " << endl;
	  
      SpinBlock newSystem;

      BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys, state);

      for(int j=0;j<nroots;++j)
        pout << "\t\t\t Total block energy for State [ " << j << 
	  " ] with " << sweepParams.get_keep_states()<<" :: " << sweepParams.get_lowest_energy()[j] <<endl;              

      finalEnergy_spins = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy_spins() : finalEnergy_spins);
      finalEnergy = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy() : finalEnergy);
      finalError = max(sweepParams.get_lowest_error(),finalError);

      system = newSystem;

      pout << system<<endl;
      
      SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root());	 	

      p1out << "\t\t\t saving state " << system.get_sites().size() << endl;
      ++sweepParams.set_block_iter();
      //sweepParams.savestate(forward, system.get_sites().size());
    }
  //for(int j=0;j<nroots;++j)
  {int j = state;
    pout << "\t\t\t Finished Sweep with " << sweepParams.get_keep_states() << " states and sweep energy for State [ " << j 
	 << " ] with Spin [ " << dmrginp.molecule_quantum().get_s()  << " ] :: " << finalEnergy[j] << endl;
  }
  pout << "\t\t\t Largest Error for Sweep with " << sweepParams.get_keep_states() << " states is " << finalError << endl;
  pout << "\t\t\t ============================================================================ " << endl;

  int i = state, j = state;
  //for (int j=0; j<=i; j++) {
  load_twopdm_binary(twopdm, i, j); 
  //calcenergy(twopdm, i);
  save_twopdm_text(twopdm, i, j);
  save_spatial_twopdm_text(twopdm, i, j);
  save_spatial_twopdm_binary(twopdm, i, j);
  

  // update the static number of iterations
//.........这里部分代码省略.........

void SweepTwopdm::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int state)
{
  //mcheck("at the start of block and decimate");
  // figure out if we are going forward or backwards
  dmrginp.guessgenT -> start();
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  SpinBlock envDot;
  int systemDotStart, systemDotEnd;
  int systemDotSize = sweepParams.get_sys_add() - 1;
  if (forward)
  {
    systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
    systemDotEnd = systemDotStart + systemDotSize;
  }
  else
  {
    systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
    systemDotEnd = systemDotStart - systemDotSize;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  //if (useSlater) {
  systemDot = SpinBlock(systemDotStart, systemDotEnd, system.get_integralIndex(), true);
    //SpinBlock::store(true, systemDot.get_sites(), systemDot);
    //}
    //else
    //SpinBlock::restore(true, spindotsites, systemDot);
  SpinBlock environment, environmentDot, newEnvironment;

  int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  system.addAdditionalCompOps();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_sys_add(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, true, true);
  
  InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot, sweepParams.current_root(), sweepParams.current_root(), 
				      sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
				      sweepParams.get_onedot(), nexact, useSlater, system.get_integralIndex(), true, true, true);
  SpinBlock big;
  newSystem.set_loopblock(true);
  system.set_loopblock(false);
  newEnvironment.set_loopblock(false);
  InitBlocks::InitBigBlock(newSystem, newEnvironment, big); 

  const int nroots = dmrginp.nroots();
  std::vector<Wavefunction> solution(1);

  DiagonalMatrix e;
  GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.get_guesstype(), true, state, true, 0.0); 

#ifndef SERIAL
  mpi::communicator world;
  mpi::broadcast(world, solution, 0);
#endif

  std::vector<Matrix> rotateMatrix;
  DensityMatrix tracedMatrix(newSystem.get_stateInfo());
  tracedMatrix.allocate(newSystem.get_stateInfo());
  tracedMatrix.makedensitymatrix(solution, big, std::vector<double>(1,1.0), 0.0, 0.0, false);
  rotateMatrix.clear();
  if (!mpigetrank())
    double error = makeRotateMatrix(tracedMatrix, rotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
  

#ifndef SERIAL
  mpi::broadcast(world,rotateMatrix,0);
#endif
#ifdef SERIAL
  const int numprocs = 1;
#endif
#ifndef SERIAL
  const int numprocs = world.size();
#endif
  if (sweepParams.get_block_iter() == 0)
    compute_twopdm_initial(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  compute_twopdm_sweep(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  if (sweepParams.get_block_iter()  == sweepParams.get_n_iters() - 1)
    compute_twopdm_final(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);

  //for(int i=0;i<dmrginp.nroots();++i)
  solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);

  newSystem.transform_operators(rotateMatrix);

}

void dmrg(double sweep_tol)
{
  double last_fe = 10.e6;
  double last_be = 10.e6;
  double old_fe = 0.;
  double old_be = 0.;
  SweepParams sweepParams;

  int old_states=sweepParams.get_keep_states();
  int new_states;
  double old_error=0.0;
  double old_energy=0.0;
  // warm up sweep ...
  bool dodiis = false;

  int domoreIter = 0;
  bool direction;

  //this is regular dmrg calculation
  if(!dmrginp.setStateSpecific()) {
    sweepParams.current_root() = -1;
    last_fe = Sweep::do_one(sweepParams, true, true, false, 0);
    direction = false;
    while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) || 
	   (dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
    {
      old_fe = last_fe;
      old_be = last_be;
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;
      last_be = Sweep::do_one(sweepParams, false, false, false, 0);
      direction = true;
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;
      
      //For obtaining the extrapolated energy
      old_states=sweepParams.get_keep_states();
      new_states=sweepParams.get_keep_states_ls();
      
      last_fe = Sweep::do_one(sweepParams, false, true, false, 0);
      direction = false;
      
      new_states=sweepParams.get_keep_states();
      
      
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      if (domoreIter == 2) {
	dodiis = true;
	break;
      }
      
    }
  }
  else { //this is state specific calculation  
    const int nroots = dmrginp.nroots();

    bool direction=true;
    int restartsize;
    //sweepParams.restorestate(direction, restartsize);
    //sweepParams.set_sweep_iter() = 0;
    //sweepParams.set_restart_iter() = 0;

    algorithmTypes atype;
    pout << "STARTING STATE SPECIFIC CALCULATION "<<endl;
    for (int i=0; i<nroots; i++) {
      atype = dmrginp.algorithm_method();
      dmrginp.set_algorithm_method() = ONEDOT;
      sweepParams.current_root() = i;

      p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;

      if (mpigetrank()==0) {
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);

      }

      for (int j=0; j<i ; j++) {
	int integralIndex = 0;
	Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
	Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
      }
      dmrginp.set_algorithm_method() = atype;

      p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;

      SweepGenblock::do_one(sweepParams, false, !direction, false, 0, i, i);
      sweepParams.set_sweep_iter() = 0;
      sweepParams.set_restart_iter() = 0;
      sweepParams.savestate(!direction, restartsize);

      
      pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<endl;
//.........这里部分代码省略.........

void dmrg_stateSpecific(double sweep_tol, int targetState)
{
  double last_fe = 10.e6;
  double last_be = 10.e6;
  double old_fe = 0.;
  double old_be = 0.;
  int ls_count=0;
  SweepParams sweepParams;
  int old_states=sweepParams.get_keep_states();
  int new_states;
  double old_error=0.0;
  double old_energy=0.0;
  // warm up sweep ...

  bool direction;
  int restartsize;
  sweepParams.restorestate(direction, restartsize);

  //initialize array of size m_maxiter or dmrginp.max_iter() for dw and energy
  sweepParams.current_root() = targetState;

  last_fe = Sweep::do_one(sweepParams, false, direction, true, restartsize);

  while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol)  )
    {
      old_fe = last_fe;
      old_be = last_be;
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter()) 
	break;

      last_be = Sweep::do_one(sweepParams, false, !direction, false, 0);
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;

      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;


      last_fe = Sweep::do_one(sweepParams, false, direction, false, 0);

      new_states=sweepParams.get_keep_states();


      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;

    }
  pout << "Converged Energy  " << sweepParams.get_lowest_energy()[0]<< std::endl;
  if(dmrginp.max_iter() <= sweepParams.get_sweep_iter()) {
    
    pout << "Maximum sweep iterations achieved " << std::endl;
  }

  //one has to canonicalize the wavefunction with atleast 3 sweeps, this is a quirk of the way 
  //we transform wavefunction
  if (mpigetrank()==0) {
    Sweep::InitializeStateInfo(sweepParams, !direction, targetState);
    Sweep::InitializeStateInfo(sweepParams, direction, targetState);
    Sweep::CanonicalizeWavefunction(sweepParams, !direction, targetState);
    Sweep::CanonicalizeWavefunction(sweepParams, direction, targetState);
    Sweep::CanonicalizeWavefunction(sweepParams, !direction, targetState);
    Sweep::InitializeStateInfo(sweepParams, !direction, targetState);
    Sweep::InitializeStateInfo(sweepParams, direction, targetState);
    
  }

}

void SpinAdapted::mps_nevpt::type1::Startup(const SweepParams &sweepParams, const bool &forward, perturber& pb, int baseState) {

#ifndef SERIAL
  mpi::communicator world;
#endif
  assert(forward);
  SpinBlock system;
  system.nonactive_orb() =pb.orb();
  bool restart=false, warmUp = false;
  int forward_starting_size=1, backward_starting_size=0, restartSize =0;
  InitBlocks::InitStartingBlock(system, forward, pb.wavenumber(), baseState, forward_starting_size, backward_starting_size, restartSize, restart, warmUp, 0,pb.braquanta, pb.ketquanta); 

  SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState); // if restart, just restoring an existing block --

  for (int i=0; i<mps_nevpt::sweepIters; i++) {
    SpinBlock newSystem;
    SpinBlock dotSystem(i+1,i+1,pb.orb(),false);

    system.addAdditionalCompOps();
    //newSystem.default_op_components(true, system, dotSystem, true, true, false);
    newSystem.perturb_op_components(false, system, dotSystem, pb);
    newSystem.setstoragetype(DISTRIBUTED_STORAGE);
    newSystem.BuildSumBlock(LessThanQ, system, dotSystem, pb.braquanta, pb.ketquanta);
    newSystem.printOperatorSummary();
    //SpinBlock Environment, big;
    //SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment, baseState, baseState);
    //TODO
    //SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment,sweepParams.current_root(),sweepParams.current_root());

    //big.BuildSumBlock(PARTICLE_SPIN_NUMBER_CONSTRAINT, newSystem, Environment, pb.braquanta, pb.ketquanta);

    //StateInfo envStateInfo;
    StateInfo ketStateInfo;
    StateInfo braStateInfo;
    StateInfo halfbraStateInfo;// It has the same left and right StateInfo as braStateInfo. However, its total quanta is pb.ketquanta.
    // It is used to project solution into to braStateInfo.

    std::vector<Wavefunction> solution; solution.resize(1);
    std::vector<Wavefunction> outputState; outputState.resize(1);
    std::vector<Wavefunction> solutionprojector; solutionprojector.resize(1);
    solution[0].LoadWavefunctionInfo(ketStateInfo, newSystem.get_sites(), baseState);
    #ifndef SERIAL
      broadcast(world, ketStateInfo, 0);
      broadcast(world, solution, 0);
    #endif
    outputState[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta);
    outputState[0].set_onedot(solution[0].get_onedot());
    outputState[0].Clear();
    solutionprojector[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta);
    solutionprojector[0].set_onedot(solution[0].get_onedot());
    solutionprojector[0].Clear();
    //TensorProduct (newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
    //TODO
    //TensorProduct do not support const StateInfo&
    TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
    TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta[0], EqualQ, halfbraStateInfo);

    //StateInfo::restore(forward, environmentsites, envStateInfo, baseState);

    //DiagonalMatrix e;
    //if(i == 0)
    //  GuessWave::guess_wavefunctions(solution, e, big, TRANSPOSE, true, true, 0.0, baseState); 
    //else
    //  GuessWave::guess_wavefunctions(solution, e, big, TRANSFORM, true, true, 0.0, baseState); 


    //SpinAdapted::operatorfunctions::Product(&newSystem, ccd, solution[0], &ketStateInfo, stateb.getw(), temp, SpinQuantum(0, SpinSpace(0), IrrepSpace(0)), true, 1.0);

    

    boost::shared_ptr<SparseMatrix> O;
    if (pb.type() == TwoPerturbType::Va)
      O = newSystem.get_op_array(CDD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
    if (pb.type() == TwoPerturbType::Vi)
      O = newSystem.get_op_array(CCD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
    boost::shared_ptr<SparseMatrix> overlap = newSystem.get_op_array(OVERLAP).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
    SpinAdapted::operatorfunctions::TensorMultiply(*O, &braStateInfo, &ketStateInfo , solution[0], outputState[0], pb.delta, true, 1.0);
    SpinAdapted::operatorfunctions::TensorMultiply(*overlap, &halfbraStateInfo, &ketStateInfo , solution[0], solutionprojector[0], overlap->get_deltaQuantum(0), true, 1.0);
    DensityMatrix bratracedMatrix(newSystem.get_braStateInfo());
    bratracedMatrix.allocate(newSystem.get_braStateInfo());
    double norm = DotProduct(outputState[0], outputState[0]);
    if(norm > NUMERICAL_ZERO)
      SpinAdapted::operatorfunctions::MultiplyProduct(outputState[0], Transpose(const_cast<Wavefunction&> (outputState[0])), bratracedMatrix, 0.5/norm);
    SpinAdapted::operatorfunctions::MultiplyProduct(solutionprojector[0], Transpose(const_cast<Wavefunction&> (solutionprojector[0])), bratracedMatrix, 0.5);
    std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
    LoadRotationMatrix (newSystem.get_sites(), ketrotateMatrix, baseState);
    double error;
    if (!mpigetrank())
      error = makeRotateMatrix(bratracedMatrix, brarotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
    #ifndef SERIAL
      broadcast(world, ketrotateMatrix, 0);
      broadcast(world, brarotateMatrix, 0);
    #endif

    SaveRotationMatrix (newSystem.get_sites(), brarotateMatrix, pb.wavenumber());
    newSystem.transform_operators(brarotateMatrix,ketrotateMatrix);
    SpinBlock::store (forward, newSystem.get_sites(), newSystem, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
    system=newSystem;
  }
  //TODO
//.........这里部分代码省略.........

//.........这里部分代码省略.........
      if (dmrginp.outputlevel() > 0) {
	    if (forward)
      {
	      pout << "\t\t\t Current direction is :: Forwards " << endl;
      }
	    else
      {
	      pout << "\t\t\t Current direction is :: Backwards " << endl;
      }
      }

      if (sweepParams.get_block_iter() != 0) 
	sweepParams.set_guesstype() = TRANSFORM;
      else
        sweepParams.set_guesstype() = TRANSPOSE;


      
      if (dmrginp.outputlevel() > 0)
         pout << "\t\t\t Blocking and Decimating " << endl;
	  
      SpinBlock newSystem; // new system after blocking and decimating
      newSystem.nonactive_orb() = pb.orb();

      //Need to substitute by:
     // if (warmUp )
     //   Startup(sweepParams, system, newSystem, dot_with_sys, pb.wavenumber(), baseState);
     // else {
     //   BlockDecimateAndCompress (sweepParams, system, newSystem, false, dot_with_sys, pb.wavenumber(), baseState);
     // }
      
        BlockDecimateAndCompress (sweepParams, system, newSystem, warmUp, dot_with_sys,pb, baseState);
      //Need to substitute by?


      system = newSystem;
      if (dmrginp.outputlevel() > 0){
	    pout << system<<endl;
	    pout << system.get_braStateInfo()<<endl;
	    system.printOperatorSummary();
      }
      
      //system size is going to be less than environment size
      if (forward && system.get_complementary_sites()[0] >= dmrginp.last_site()/2)
	    dot_with_sys = false;
      if (!forward && system.get_sites()[0]-1 < dmrginp.last_site()/2)
	    dot_with_sys = false;

      SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState);	 	
      syssites = system.get_sites();
      if (dmrginp.outputlevel() > 0)
	      pout << "\t\t\t saving state " << syssites.size() << endl;
      ++sweepParams.set_block_iter();
      
#ifndef SERIAL
      mpi::communicator world;
      world.barrier();
#endif
      sweepParams.savestate(forward, syssites.size());
      if (dmrginp.outputlevel() > 0)
         mcheck("at the end of sweep iteration");
    }

  //FIXME
  //It does not seem necessary.

  //when we are doing twodot, we still need to do the last sweep to make sure that the
  //correctionVector and base wavefunction are propogated correctly across sweeps
//  //especially when we switch from twodot to onedot algorithm
//  if (!sweepParams.get_onedot() && !warmUp) {
//      pout << "\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
//      pout << "\t\t\t ----------------------------" << endl;
//      if (dmrginp.outputlevel() > 0) {
//	    if (forward)
//	      pout << "\t\t\t Current direction is :: Forwards " << endl;
//	    else
//	      pout << "\t\t\t Current direction is :: Backwards " << endl;
//      }
//    sweepParams.set_onedot() = true;
//    sweepParams.set_env_add() = 0;
//    bool dot_with_sys = true;
//    WavefunctionCanonicalize(sweepParams, system, warmUp, dot_with_sys, targetState, baseState);
//    sweepParams.set_onedot() = false;
//    sweepParams.set_env_add() = 1;
//  }
//

  pout << "\t\t\t Largest Error for Sweep with " << sweepParams.get_keep_states() << " states is " << finalError << endl;
  pout << "\t\t\t Largest overlap for Sweep with " << sweepParams.get_keep_states() << " states is " << finalEnergy[0] << endl;
  sweepParams.set_largest_dw() = finalError;
  

  pout << "\t\t\t ============================================================================ " << endl;

  // update the static number of iterations

  ++sweepParams.set_sweep_iter();

  return finalError;
}

//.........这里部分代码省略.........
  mpi::communicator world;
  broadcast(world, solution, 0);
#endif
  
  outputState[0].AllowQuantaFor(big.get_leftBlock()->get_braStateInfo(), big.get_rightBlock()->get_braStateInfo(),pb.braquanta);
  outputState[0].set_onedot(sweepParams.get_onedot());
  outputState[0].Clear();
  if (pb.type() == TwoPerturbType::Va)
    big.multiplyCDD_sum(solution[0],&(outputState[0]),MAX_THRD);
  if (pb.type() == TwoPerturbType::Vi)
    big.multiplyCCD_sum(solution[0],&(outputState[0]),MAX_THRD);

  //davidson_f(solution[0], outputState[0]);
  SpinBlock newbig;

  if (sweepParams.get_onedot() && !dot_with_sys)
  {
    InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, baseState, pb.wavenumber(), systemDot.size(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,pb.braquanta,pb.ketquanta);
    InitBlocks::InitBigBlock(newSystem, environment, newbig,pb.braquanta,pb.ketquanta); 

    Wavefunction tempwave = outputState[0];
    GuessWave::onedot_shufflesysdot(big.get_braStateInfo(), newbig.get_braStateInfo(), outputState[0], tempwave);  
    outputState[0] = tempwave;

    tempwave = solution[0];
    GuessWave::onedot_shufflesysdot(big.get_ketStateInfo(), newbig.get_ketStateInfo(), solution[0], tempwave);  
    solution[0] = tempwave;

    big.get_rightBlock()->clear();
    big.clear();
  }
  else
    newbig = big;
  
  DensityMatrix bratracedMatrix(newSystem.get_braStateInfo());
  bratracedMatrix.allocate(newSystem.get_braStateInfo());

  //bratracedMatrix.makedensitymatrix(outputState, newbig, dmrginp.weights(sweepiter), 0.0, 0.0, true);
  bratracedMatrix.makedensitymatrix(outputState, newbig, std::vector<double>(1,1.0), 0.0, 0.0, true);
  if (sweepParams.get_noise() > NUMERICAL_ZERO) {
    pout << "adding noise  "<<trace(bratracedMatrix)<<"  "<<sweepiter<<"  "<<dmrginp.weights(sweepiter)[0]<<endl;
    bratracedMatrix.add_onedot_noise_forCompression(solution[0], newbig, sweepParams.get_noise()*max(1.0,trace(bratracedMatrix)));
    if (trace(bratracedMatrix) <1e-14) 
      bratracedMatrix.SymmetricRandomise();
      
    pout << "after noise  "<<trace(bratracedMatrix)<<"  "<<sweepParams.get_noise()<<endl;
  }
  environment.clear();
  newEnvironment.clear();


  std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
  LoadRotationMatrix (newSystem.get_sites(), ketrotateMatrix, baseState);

  double braerror;
  if (!mpigetrank()) {
    braerror = makeRotateMatrix(bratracedMatrix, brarotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
  }

#ifndef SERIAL
  broadcast(world, ketrotateMatrix, 0);
  broadcast(world, brarotateMatrix, 0);
#endif

  if (dmrginp.outputlevel() > 0)
    pout << "\t\t\t Total bra discarded weight "<<braerror<<endl<<endl;

  sweepParams.set_lowest_error() = braerror;

  SaveRotationMatrix (newbig.get_leftBlock()->get_sites(), brarotateMatrix, pb.wavenumber());
  //FIXME
  //It is neccessary for twodot algorithm to save baseState wavefuntion.
  //I do not know why. 
  solution[0].SaveWavefunctionInfo (newbig.get_ketStateInfo(), newbig.get_leftBlock()->get_sites(), baseState);
  outputState[0].SaveWavefunctionInfo (newbig.get_braStateInfo(), newbig.get_leftBlock()->get_sites(), pb.wavenumber());
  //TODO 
  //Why do I need this?
  //They should have been consistent.
//  solution[0].SaveWavefunctionInfo (newbig.get_ketStateInfo(), newbig.get_leftBlock()->get_sites(), baseState);
//  SaveRotationMatrix (newbig.get_leftBlock()->get_sites(), ketrotateMatrix, baseState);

  if (dmrginp.outputlevel() > 0)
    pout <<"\t\t\t Performing Renormalization "<<endl;
  newSystem.transform_operators(brarotateMatrix, ketrotateMatrix);

  if (dmrginp.outputlevel() > 0)
    mcheck("after rotation and transformation of block");

  if (dmrginp.outputlevel() > 0){
    pout << *dmrginp.guessgenT<<" "<<*dmrginp.multiplierT<<" "<<*dmrginp.operrotT<< "  "<<globaltimer.totalwalltime()<<" timer "<<endl;
    pout << *dmrginp.makeopsT<<" makeops "<<endl;
    pout << *dmrginp.datatransfer<<" datatransfer "<<endl;
    pout <<"oneindexopmult   twoindexopmult   Hc  couplingcoeff"<<endl;  
    pout << *dmrginp.oneelecT<<" "<<*dmrginp.twoelecT<<" "<<*dmrginp.hmultiply<<" "<<*dmrginp.couplingcoeff<<" hmult"<<endl;
    pout << *dmrginp.buildsumblock<<" "<<*dmrginp.buildblockops<<" build block"<<endl;
    pout << "addnoise  S_0_opxop  S_1_opxop   S_2_opxop"<<endl;
    pout << *dmrginp.addnoise<<" "<<*dmrginp.s0time<<" "<<*dmrginp.s1time<<" "<<*dmrginp.s2time<<endl;
  }

}

void SweepGenblock::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int state)
{
  if (dmrginp.outputlevel() > 0) 
    mcheck("at the start of block and decimate");
  // figure out if we are going forward or backwards
  pout << "\t\t\t Performing Blocking"<<endl;
  dmrginp.guessgenT -> start();
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  int systemDotStart, systemDotEnd;
  int systemDotSize = sweepParams.get_sys_add() - 1;
  if (forward)
  {
    systemDotStart = *system.get_sites().rbegin () + 1;
    systemDotEnd = systemDotStart + systemDotSize;
  }
  else
  {
    systemDotStart = system.get_sites() [0] - 1;
    systemDotEnd = systemDotStart - systemDotSize;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  systemDot = SpinBlock(systemDotStart, systemDotEnd);

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  system.addAdditionalCompOps();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.get_sys_add(), dmrginp.direct(), DISTRIBUTED_STORAGE, dot_with_sys, true);


  pout << "\t\t\t System  Block"<<newSystem;
  if (dmrginp.outputlevel() > 0)
    newSystem.printOperatorSummary();

  std::vector<Matrix> rotateMatrix;


  if (!dmrginp.get_fullrestart()) {
    //this should be done when we actually have wavefunctions stored, otherwise not!!
    SpinBlock environment, environmentDot, newEnvironment;
    int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
    InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot,
					sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
					sweepParams.get_onedot(), nexact, useSlater, true, true, true);
    SpinBlock big;
    InitBlocks::InitBigBlock(newSystem, newEnvironment, big); 
    DiagonalMatrix e;
    std::vector<Wavefunction> solution(1);
    
    GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.get_guesstype(), true, state, true, 0.0); 
    solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);


    DensityMatrix tracedMatrix;
    tracedMatrix.allocate(newSystem.get_stateInfo());
    tracedMatrix.makedensitymatrix(solution, big, std::vector<double>(1, 1.0), 0.0, 0.0, false);
    rotateMatrix.clear();
    if (!mpigetrank())
      double error = newSystem.makeRotateMatrix(tracedMatrix, rotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
    
  }
  else
    LoadRotationMatrix (newSystem.get_sites(), rotateMatrix, state);

#ifndef SERIAL
  mpi::communicator world;
  broadcast(world, rotateMatrix, 0);
#endif

  if (!dmrginp.get_fullrestart())
    SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);

  pout <<"\t\t\t Performing Renormalization "<<endl<<endl;
  newSystem.transform_operators(rotateMatrix);
  if (dmrginp.outputlevel() > 0) 
    mcheck("after rotation and transformation of block");
  if (dmrginp.outputlevel() > 0) 
    pout <<newSystem<<endl;
  if (dmrginp.outputlevel() > 0)
    newSystem.printOperatorSummary();
  //mcheck("After renorm transform");
}